N-(2-methoxybutyl)-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 862424
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCC(OC)CC
• Canonical SMILES: CCC(CNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)OC
• InChI: InChI=1S/C18H21N3O4S/c1-4-12(23-3)8-19-18(22)15-9-25-17(21-15)10-24-13-5-6-16-14(7-13)20-11(2)26-16/h5-7,9,12H,4,8,10H2,1-3H3,(H,19,22)
• InChIKey: YIAVXXVESRCDSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxybutyl)-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2-methoxybutyl)-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-(2-methoxybutyl)-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.18465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1675158
• LogD (pH = 7.4): 2.1706383
• Log P: 2.1706848
• 摩尔折射率: 96.271 cm^3
• 极化性: 38.246647 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.91
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8